5-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulene

• ChemBase ID: 285649
• Molecular Formular: C11H13Br
• Molecular Mass: 225.12492
• Monoisotopic Mass: 224.02006242
• SMILES: c12c(CCCCC1Br)cccc2
• Canonical SMILES: BrC1CCCCc2c1cccc2
• InChI: InChI=1S/C11H13Br/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7,11H,2,4,6,8H2
• InChIKey: IJZYOXSLTXQZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulene
• IUPAC Traditional name: 5-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulene
• Synonyms: 5-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulene

Database IDs

• MDL Number: MFCD11180289
• PubChem SID: 180671180
• PubChem CID: 43141442

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1793447
• LogD (pH = 7.4): 4.1793447
• Log P: 4.1793447
• Molar Refractivity: 55.6912 cm^3
• Polarizability: 21.328491 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.676

Product Information

• Purity: 95%